USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 220 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -123:sc= 0.101 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 12:sc= 0.289 USER MOD Single : A 5 LYS NZ :NH3+ -135:sc= 0.172 (180deg=-0.00733) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0059 X(o=-0.0059,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0224 X(o=-0.022,f=-0.051) USER MOD Single : A 17 THR OG1 : rot -50:sc= 0.543 USER MOD Single : A 18 SER OG : rot 112:sc= 0.325 USER MOD Single : A 19 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00108) USER MOD Single : A 24 HIS : no HD1:sc= -0.004 X(o=-0.004,f=-0.004) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.056 4.831 8.231 1.00 0.00 N ATOM 2 CA CYS A 1 -2.380 5.616 7.164 1.00 0.00 C ATOM 3 C CYS A 1 -2.594 7.095 7.357 1.00 0.00 C ATOM 4 O CYS A 1 -3.180 7.536 8.346 1.00 0.00 O ATOM 5 CB CYS A 1 -2.846 5.126 5.751 1.00 0.00 C ATOM 6 SG CYS A 1 -4.600 5.442 5.324 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.358 4.234 8.718 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.493 5.480 8.916 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.791 4.229 7.807 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.305 5.447 7.232 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.219 5.604 4.998 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.665 4.053 5.683 1.00 0.00 H new ATOM 13 N THR A 2 -2.143 7.904 6.362 1.00 0.00 N ATOM 14 CA THR A 2 -2.419 9.319 6.276 1.00 0.00 C ATOM 15 C THR A 2 -2.468 9.689 4.802 1.00 0.00 C ATOM 16 O THR A 2 -3.348 10.448 4.398 1.00 0.00 O ATOM 17 CB THR A 2 -1.484 10.176 7.151 1.00 0.00 C ATOM 18 OG1 THR A 2 -1.856 11.552 7.191 1.00 0.00 O ATOM 19 CG2 THR A 2 0.012 10.032 6.793 1.00 0.00 C ATOM 0 H THR A 2 -1.568 7.560 5.593 1.00 0.00 H new ATOM 0 HA THR A 2 -3.392 9.548 6.711 1.00 0.00 H new ATOM 0 HB THR A 2 -1.615 9.766 8.153 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.229 12.044 7.761 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.606 10.665 7.452 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.317 8.993 6.916 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.169 10.336 5.758 1.00 0.00 H new ATOM 27 N THR A 3 -1.515 9.186 3.965 1.00 0.00 N ATOM 28 CA THR A 3 -1.285 9.616 2.611 1.00 0.00 C ATOM 29 C THR A 3 -1.455 8.426 1.677 1.00 0.00 C ATOM 30 O THR A 3 -2.490 8.292 1.026 1.00 0.00 O ATOM 31 CB THR A 3 0.097 10.263 2.529 1.00 0.00 C ATOM 32 OG1 THR A 3 0.153 11.404 3.378 1.00 0.00 O ATOM 33 CG2 THR A 3 0.440 10.717 1.105 1.00 0.00 C ATOM 0 H THR A 3 -0.878 8.444 4.255 1.00 0.00 H new ATOM 0 HA THR A 3 -2.009 10.368 2.298 1.00 0.00 H new ATOM 0 HB THR A 3 0.817 9.506 2.841 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.043 11.811 3.320 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.431 11.171 1.097 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.429 9.856 0.436 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.296 11.447 0.769 1.00 0.00 H new ATOM 41 N SER A 4 -0.404 7.571 1.562 1.00 0.00 N ATOM 42 CA SER A 4 -0.165 6.654 0.461 1.00 0.00 C ATOM 43 C SER A 4 1.019 5.797 0.824 1.00 0.00 C ATOM 44 O SER A 4 1.033 4.608 0.512 1.00 0.00 O ATOM 45 CB SER A 4 0.163 7.307 -0.926 1.00 0.00 C ATOM 46 OG SER A 4 -0.963 7.964 -1.493 1.00 0.00 O ATOM 0 H SER A 4 0.321 7.515 2.277 1.00 0.00 H new ATOM 0 HA SER A 4 -1.103 6.114 0.332 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.976 8.023 -0.805 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.516 6.538 -1.613 1.00 0.00 H new ATOM 0 HG SER A 4 -1.672 8.036 -0.821 1.00 0.00 H new ATOM 52 N LYS A 5 2.067 6.395 1.470 1.00 0.00 N ATOM 53 CA LYS A 5 3.377 5.815 1.756 1.00 0.00 C ATOM 54 C LYS A 5 3.420 4.950 3.010 1.00 0.00 C ATOM 55 O LYS A 5 4.486 4.522 3.449 1.00 0.00 O ATOM 56 CB LYS A 5 4.455 6.926 1.871 1.00 0.00 C ATOM 57 CG LYS A 5 4.404 7.928 0.705 1.00 0.00 C ATOM 58 CD LYS A 5 5.566 8.934 0.724 1.00 0.00 C ATOM 59 CE LYS A 5 5.456 10.021 -0.356 1.00 0.00 C ATOM 60 NZ LYS A 5 5.483 9.440 -1.719 1.00 0.00 N ATOM 0 H LYS A 5 1.994 7.351 1.817 1.00 0.00 H new ATOM 0 HA LYS A 5 3.587 5.158 0.912 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.320 7.462 2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.442 6.466 1.906 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.420 7.381 -0.238 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.460 8.472 0.742 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.608 9.410 1.704 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.504 8.395 0.591 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.531 10.581 -0.217 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.277 10.729 -0.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.122 9.997 -2.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.822 8.458 -1.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.525 9.456 -2.122 1.00 0.00 H new ATOM 74 N GLU A 6 2.221 4.675 3.592 1.00 0.00 N ATOM 75 CA GLU A 6 1.956 3.848 4.754 1.00 0.00 C ATOM 76 C GLU A 6 1.274 2.575 4.275 1.00 0.00 C ATOM 77 O GLU A 6 0.922 1.708 5.072 1.00 0.00 O ATOM 78 CB GLU A 6 1.048 4.568 5.792 1.00 0.00 C ATOM 79 CG GLU A 6 1.676 5.803 6.483 1.00 0.00 C ATOM 80 CD GLU A 6 1.827 6.992 5.530 1.00 0.00 C ATOM 81 OE1 GLU A 6 0.824 7.343 4.854 1.00 0.00 O ATOM 82 OE2 GLU A 6 2.949 7.562 5.464 1.00 0.00 O ATOM 0 H GLU A 6 1.359 5.068 3.214 1.00 0.00 H new ATOM 0 HA GLU A 6 2.900 3.630 5.253 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.131 4.880 5.292 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.763 3.849 6.560 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.056 6.096 7.330 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.654 5.534 6.882 1.00 0.00 H new ATOM 89 N CYS A 7 1.096 2.453 2.927 1.00 0.00 N ATOM 90 CA CYS A 7 0.585 1.302 2.208 1.00 0.00 C ATOM 91 C CYS A 7 1.688 0.786 1.313 1.00 0.00 C ATOM 92 O CYS A 7 1.435 0.068 0.347 1.00 0.00 O ATOM 93 CB CYS A 7 -0.663 1.655 1.354 1.00 0.00 C ATOM 94 SG CYS A 7 -2.041 2.228 2.394 1.00 0.00 S ATOM 0 H CYS A 7 1.328 3.219 2.295 1.00 0.00 H new ATOM 0 HA CYS A 7 0.275 0.545 2.928 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.404 2.429 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.975 0.780 0.784 1.00 0.00 H new ATOM 99 N TRP A 8 2.963 1.142 1.638 1.00 0.00 N ATOM 100 CA TRP A 8 4.174 0.646 1.010 1.00 0.00 C ATOM 101 C TRP A 8 4.822 -0.225 2.064 1.00 0.00 C ATOM 102 O TRP A 8 4.984 0.207 3.205 1.00 0.00 O ATOM 103 CB TRP A 8 5.173 1.739 0.562 1.00 0.00 C ATOM 104 CG TRP A 8 4.660 2.780 -0.425 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.427 2.990 -0.979 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.496 3.840 -0.911 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.416 4.151 -1.712 1.00 0.00 N ATOM 108 CE2 TRP A 8 4.690 4.678 -1.709 1.00 0.00 C ATOM 109 CE3 TRP A 8 6.842 4.110 -0.707 1.00 0.00 C ATOM 110 CZ2 TRP A 8 5.225 5.806 -2.323 1.00 0.00 C ATOM 111 CZ3 TRP A 8 7.384 5.246 -1.324 1.00 0.00 C ATOM 112 CH2 TRP A 8 6.586 6.082 -2.121 1.00 0.00 C ATOM 0 H TRP A 8 3.159 1.813 2.380 1.00 0.00 H new ATOM 0 HA TRP A 8 3.911 0.127 0.088 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.527 2.260 1.452 1.00 0.00 H new ATOM 0 HB3 TRP A 8 6.037 1.246 0.117 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.579 2.333 -0.857 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.604 4.555 -2.179 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.453 3.465 -0.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.612 6.450 -2.936 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.429 5.481 -1.184 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.027 6.951 -2.586 1.00 0.00 H new ATOM 123 N SER A 9 5.162 -1.490 1.686 1.00 0.00 N ATOM 124 CA SER A 9 5.646 -2.581 2.533 1.00 0.00 C ATOM 125 C SER A 9 4.512 -3.226 3.332 1.00 0.00 C ATOM 126 O SER A 9 4.630 -3.440 4.537 1.00 0.00 O ATOM 127 CB SER A 9 6.897 -2.222 3.403 1.00 0.00 C ATOM 128 OG SER A 9 7.624 -3.370 3.831 1.00 0.00 O ATOM 0 H SER A 9 5.095 -1.778 0.710 1.00 0.00 H new ATOM 0 HA SER A 9 6.021 -3.341 1.847 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.558 -1.573 2.829 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.575 -1.656 4.277 1.00 0.00 H new ATOM 0 HG SER A 9 8.394 -3.088 4.368 1.00 0.00 H new ATOM 134 N VAL A 10 3.376 -3.528 2.642 1.00 0.00 N ATOM 135 CA VAL A 10 2.143 -4.036 3.227 1.00 0.00 C ATOM 136 C VAL A 10 1.818 -5.343 2.548 1.00 0.00 C ATOM 137 O VAL A 10 1.588 -6.362 3.197 1.00 0.00 O ATOM 138 CB VAL A 10 1.009 -2.997 3.175 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.461 -2.666 1.766 1.00 0.00 C ATOM 140 CG2 VAL A 10 -0.116 -3.373 4.162 1.00 0.00 C ATOM 0 H VAL A 10 3.312 -3.414 1.630 1.00 0.00 H new ATOM 0 HA VAL A 10 2.270 -4.225 4.293 1.00 0.00 H new ATOM 0 HB VAL A 10 1.469 -2.060 3.490 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.333 -1.924 1.849 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.265 -2.269 1.147 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.064 -3.572 1.308 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.909 -2.627 4.111 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.520 -4.350 3.898 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.285 -3.408 5.175 1.00 0.00 H new ATOM 150 N CYS A 11 1.822 -5.311 1.194 1.00 0.00 N ATOM 151 CA CYS A 11 1.612 -6.423 0.285 1.00 0.00 C ATOM 152 C CYS A 11 2.903 -6.702 -0.457 1.00 0.00 C ATOM 153 O CYS A 11 2.962 -7.603 -1.286 1.00 0.00 O ATOM 154 CB CYS A 11 0.495 -6.131 -0.754 1.00 0.00 C ATOM 155 SG CYS A 11 -1.163 -5.983 -0.020 1.00 0.00 S ATOM 0 H CYS A 11 1.985 -4.439 0.690 1.00 0.00 H new ATOM 0 HA CYS A 11 1.302 -7.282 0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.733 -5.207 -1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.484 -6.928 -1.497 1.00 0.00 H new ATOM 160 N GLN A 12 3.978 -5.927 -0.156 1.00 0.00 N ATOM 161 CA GLN A 12 5.325 -6.041 -0.693 1.00 0.00 C ATOM 162 C GLN A 12 6.171 -6.858 0.263 1.00 0.00 C ATOM 163 O GLN A 12 7.168 -7.468 -0.121 1.00 0.00 O ATOM 164 CB GLN A 12 5.898 -4.617 -0.915 1.00 0.00 C ATOM 165 CG GLN A 12 7.390 -4.502 -1.269 1.00 0.00 C ATOM 166 CD GLN A 12 7.702 -3.036 -1.597 1.00 0.00 C ATOM 167 OE1 GLN A 12 7.582 -2.161 -0.732 1.00 0.00 O ATOM 168 NE2 GLN A 12 8.102 -2.774 -2.879 1.00 0.00 N ATOM 0 H GLN A 12 3.903 -5.161 0.514 1.00 0.00 H new ATOM 0 HA GLN A 12 5.323 -6.554 -1.655 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.325 -4.144 -1.713 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.721 -4.038 -0.009 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.004 -4.842 -0.435 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.627 -5.139 -2.121 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.184 -3.535 -3.553 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.318 -1.818 -3.160 1.00 0.00 H new ATOM 177 N ARG A 13 5.724 -6.904 1.547 1.00 0.00 N ATOM 178 CA ARG A 13 6.255 -7.673 2.656 1.00 0.00 C ATOM 179 C ARG A 13 5.653 -9.071 2.680 1.00 0.00 C ATOM 180 O ARG A 13 6.305 -10.023 3.105 1.00 0.00 O ATOM 181 CB ARG A 13 5.974 -6.909 3.982 1.00 0.00 C ATOM 182 CG ARG A 13 6.662 -7.425 5.263 1.00 0.00 C ATOM 183 CD ARG A 13 5.804 -8.378 6.116 1.00 0.00 C ATOM 184 NE ARG A 13 6.560 -8.757 7.364 1.00 0.00 N ATOM 185 CZ ARG A 13 6.508 -8.051 8.537 1.00 0.00 C ATOM 186 NH1 ARG A 13 5.746 -6.925 8.653 1.00 0.00 N ATOM 187 NH2 ARG A 13 7.234 -8.484 9.609 1.00 0.00 N ATOM 0 H ARG A 13 4.916 -6.351 1.834 1.00 0.00 H new ATOM 0 HA ARG A 13 7.332 -7.791 2.538 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.267 -5.869 3.839 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.897 -6.917 4.152 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.582 -7.939 4.983 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.948 -6.570 5.875 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.862 -7.897 6.381 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.556 -9.272 5.543 1.00 0.00 H new ATOM 0 HE ARG A 13 7.147 -9.591 7.333 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.201 -6.594 7.857 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.722 -6.414 9.536 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.807 -9.324 9.531 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.204 -7.967 10.488 1.00 0.00 H new ATOM 201 N LEU A 14 4.377 -9.209 2.216 1.00 0.00 N ATOM 202 CA LEU A 14 3.588 -10.429 2.267 1.00 0.00 C ATOM 203 C LEU A 14 3.505 -11.098 0.909 1.00 0.00 C ATOM 204 O LEU A 14 3.940 -12.237 0.751 1.00 0.00 O ATOM 205 CB LEU A 14 2.147 -10.174 2.797 1.00 0.00 C ATOM 206 CG LEU A 14 2.080 -9.612 4.240 1.00 0.00 C ATOM 207 CD1 LEU A 14 0.626 -9.265 4.615 1.00 0.00 C ATOM 208 CD2 LEU A 14 2.700 -10.560 5.287 1.00 0.00 C ATOM 0 H LEU A 14 3.872 -8.434 1.785 1.00 0.00 H new ATOM 0 HA LEU A 14 4.104 -11.091 2.963 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.645 -9.477 2.126 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.589 -11.110 2.759 1.00 0.00 H new ATOM 0 HG LEU A 14 2.682 -8.703 4.251 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.596 -8.872 5.631 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.241 -8.515 3.924 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.011 -10.163 4.555 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.622 -10.110 6.277 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.167 -11.511 5.278 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.750 -10.730 5.047 1.00 0.00 H new ATOM 220 N HIS A 15 2.881 -10.412 -0.091 1.00 0.00 N ATOM 221 CA HIS A 15 2.360 -11.005 -1.316 1.00 0.00 C ATOM 222 C HIS A 15 3.240 -10.806 -2.536 1.00 0.00 C ATOM 223 O HIS A 15 2.891 -11.296 -3.610 1.00 0.00 O ATOM 224 CB HIS A 15 0.931 -10.486 -1.623 1.00 0.00 C ATOM 225 CG HIS A 15 -0.010 -10.690 -0.467 1.00 0.00 C ATOM 226 ND1 HIS A 15 -0.218 -11.896 0.171 1.00 0.00 N ATOM 227 CD2 HIS A 15 -0.799 -9.791 0.180 1.00 0.00 C ATOM 228 CE1 HIS A 15 -1.110 -11.664 1.166 1.00 0.00 C ATOM 229 NE2 HIS A 15 -1.492 -10.401 1.211 1.00 0.00 N ATOM 0 H HIS A 15 2.732 -9.404 -0.047 1.00 0.00 H new ATOM 0 HA HIS A 15 2.340 -12.077 -1.118 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.977 -9.425 -1.869 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.541 -11.000 -2.502 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.874 -8.744 -0.076 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.467 -12.425 1.844 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.151 -9.971 1.860 1.00 0.00 H new ATOM 237 N ASN A 16 4.398 -10.093 -2.387 1.00 0.00 N ATOM 238 CA ASN A 16 5.506 -9.987 -3.338 1.00 0.00 C ATOM 239 C ASN A 16 5.300 -8.923 -4.415 1.00 0.00 C ATOM 240 O ASN A 16 5.789 -9.064 -5.536 1.00 0.00 O ATOM 241 CB ASN A 16 5.886 -11.363 -3.990 1.00 0.00 C ATOM 242 CG ASN A 16 7.353 -11.444 -4.458 1.00 0.00 C ATOM 243 OD1 ASN A 16 8.276 -11.202 -3.672 1.00 0.00 O ATOM 244 ND2 ASN A 16 7.551 -11.800 -5.763 1.00 0.00 N ATOM 0 H ASN A 16 4.575 -9.551 -1.541 1.00 0.00 H new ATOM 0 HA ASN A 16 6.348 -9.659 -2.728 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.699 -12.160 -3.270 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.232 -11.544 -4.843 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.499 -11.877 -6.132 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.751 -11.988 -6.367 1.00 0.00 H new ATOM 251 N THR A 17 4.545 -7.834 -4.106 1.00 0.00 N ATOM 252 CA THR A 17 4.098 -6.828 -5.046 1.00 0.00 C ATOM 253 C THR A 17 4.862 -5.547 -4.754 1.00 0.00 C ATOM 254 O THR A 17 5.933 -5.588 -4.150 1.00 0.00 O ATOM 255 CB THR A 17 2.568 -6.736 -5.042 1.00 0.00 C ATOM 256 OG1 THR A 17 2.019 -6.391 -3.776 1.00 0.00 O ATOM 257 CG2 THR A 17 2.015 -8.116 -5.483 1.00 0.00 C ATOM 0 H THR A 17 4.231 -7.647 -3.154 1.00 0.00 H new ATOM 0 HA THR A 17 4.327 -7.083 -6.081 1.00 0.00 H new ATOM 0 HB THR A 17 2.279 -5.936 -5.724 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.399 -6.973 -3.085 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.925 -8.086 -5.491 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.379 -8.351 -6.483 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.351 -8.883 -4.785 1.00 0.00 H new ATOM 265 N SER A 18 4.349 -4.381 -5.219 1.00 0.00 N ATOM 266 CA SER A 18 5.042 -3.101 -5.200 1.00 0.00 C ATOM 267 C SER A 18 4.372 -2.138 -4.246 1.00 0.00 C ATOM 268 O SER A 18 4.471 -2.270 -3.028 1.00 0.00 O ATOM 269 CB SER A 18 5.185 -2.492 -6.622 1.00 0.00 C ATOM 270 OG SER A 18 5.983 -3.337 -7.440 1.00 0.00 O ATOM 0 H SER A 18 3.415 -4.320 -5.625 1.00 0.00 H new ATOM 0 HA SER A 18 6.053 -3.284 -4.836 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.200 -2.363 -7.071 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.638 -1.503 -6.558 1.00 0.00 H new ATOM 0 HG SER A 18 5.426 -3.734 -8.142 1.00 0.00 H new ATOM 276 N LYS A 19 3.706 -1.103 -4.813 1.00 0.00 N ATOM 277 CA LYS A 19 3.237 0.102 -4.152 1.00 0.00 C ATOM 278 C LYS A 19 1.806 -0.011 -3.680 1.00 0.00 C ATOM 279 O LYS A 19 1.181 -1.068 -3.742 1.00 0.00 O ATOM 280 CB LYS A 19 3.378 1.320 -5.109 1.00 0.00 C ATOM 281 CG LYS A 19 4.842 1.654 -5.458 1.00 0.00 C ATOM 282 CD LYS A 19 5.647 2.153 -4.244 1.00 0.00 C ATOM 283 CE LYS A 19 7.073 2.609 -4.574 1.00 0.00 C ATOM 284 NZ LYS A 19 7.894 1.485 -5.080 1.00 0.00 N ATOM 0 H LYS A 19 3.476 -1.104 -5.807 1.00 0.00 H new ATOM 0 HA LYS A 19 3.859 0.244 -3.268 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.830 1.116 -6.029 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.914 2.192 -4.648 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.324 0.767 -5.868 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.860 2.415 -6.238 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.111 2.983 -3.784 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.696 1.355 -3.503 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.040 3.403 -5.320 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.538 3.029 -3.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.858 1.821 -5.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.930 0.732 -4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.471 1.112 -5.954 1.00 0.00 H new ATOM 298 N GLY A 20 1.282 1.126 -3.172 1.00 0.00 N ATOM 299 CA GLY A 20 -0.041 1.242 -2.632 1.00 0.00 C ATOM 300 C GLY A 20 -0.349 2.692 -2.489 1.00 0.00 C ATOM 301 O GLY A 20 0.531 3.549 -2.553 1.00 0.00 O ATOM 0 H GLY A 20 1.805 2.001 -3.137 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.765 0.761 -3.289 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.105 0.741 -1.666 1.00 0.00 H new ATOM 305 N TRP A 21 -1.645 2.992 -2.250 1.00 0.00 N ATOM 306 CA TRP A 21 -2.127 4.271 -1.808 1.00 0.00 C ATOM 307 C TRP A 21 -3.180 3.941 -0.788 1.00 0.00 C ATOM 308 O TRP A 21 -3.512 2.775 -0.586 1.00 0.00 O ATOM 309 CB TRP A 21 -2.645 5.185 -2.956 1.00 0.00 C ATOM 310 CG TRP A 21 -3.699 4.606 -3.890 1.00 0.00 C ATOM 311 CD1 TRP A 21 -5.049 4.560 -3.699 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.446 3.982 -5.160 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.662 3.929 -4.755 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.697 3.561 -5.665 1.00 0.00 C ATOM 315 CE3 TRP A 21 -2.272 3.762 -5.872 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.790 2.898 -6.882 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -2.370 3.121 -7.114 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.610 2.688 -7.609 1.00 0.00 C ATOM 0 H TRP A 21 -2.392 2.308 -2.371 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.323 4.873 -1.386 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.053 6.091 -2.508 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.789 5.486 -3.560 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.564 4.963 -2.839 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.664 3.762 -4.849 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.316 4.075 -5.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.743 2.555 -7.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.477 2.958 -7.700 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.656 2.186 -8.564 1.00 0.00 H new ATOM 329 N CYS A 22 -3.737 4.975 -0.109 1.00 0.00 N ATOM 330 CA CYS A 22 -4.721 4.808 0.939 1.00 0.00 C ATOM 331 C CYS A 22 -5.960 5.558 0.514 1.00 0.00 C ATOM 332 O CYS A 22 -5.882 6.723 0.124 1.00 0.00 O ATOM 333 CB CYS A 22 -4.178 5.296 2.311 1.00 0.00 C ATOM 334 SG CYS A 22 -4.895 4.319 3.675 1.00 0.00 S ATOM 0 H CYS A 22 -3.499 5.950 -0.291 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.958 3.753 1.079 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.091 5.211 2.328 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.417 6.351 2.448 1.00 0.00 H new ATOM 339 N ASP A 23 -7.144 4.882 0.580 1.00 0.00 N ATOM 340 CA ASP A 23 -8.440 5.390 0.173 1.00 0.00 C ATOM 341 C ASP A 23 -9.186 5.899 1.393 1.00 0.00 C ATOM 342 O ASP A 23 -9.094 7.082 1.718 1.00 0.00 O ATOM 343 CB ASP A 23 -9.255 4.292 -0.583 1.00 0.00 C ATOM 344 CG ASP A 23 -8.875 4.199 -2.069 1.00 0.00 C ATOM 345 OD1 ASP A 23 -8.066 5.031 -2.553 1.00 0.00 O ATOM 346 OD2 ASP A 23 -9.425 3.288 -2.745 1.00 0.00 O ATOM 0 H ASP A 23 -7.197 3.928 0.938 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.302 6.219 -0.521 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.087 3.326 -0.107 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.320 4.509 -0.496 1.00 0.00 H new ATOM 351 N HIS A 24 -9.964 5.020 2.076 1.00 0.00 N ATOM 352 CA HIS A 24 -10.847 5.399 3.163 1.00 0.00 C ATOM 353 C HIS A 24 -10.853 4.268 4.153 1.00 0.00 C ATOM 354 O HIS A 24 -10.695 4.478 5.354 1.00 0.00 O ATOM 355 CB HIS A 24 -12.309 5.694 2.714 1.00 0.00 C ATOM 356 CG HIS A 24 -12.420 6.839 1.744 1.00 0.00 C ATOM 357 ND1 HIS A 24 -12.451 6.705 0.370 1.00 0.00 N ATOM 358 CD2 HIS A 24 -12.478 8.177 1.984 1.00 0.00 C ATOM 359 CE1 HIS A 24 -12.526 7.958 -0.143 1.00 0.00 C ATOM 360 NE2 HIS A 24 -12.545 8.884 0.796 1.00 0.00 N ATOM 0 H HIS A 24 -9.982 4.021 1.870 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.470 6.328 3.590 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.728 4.798 2.256 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.913 5.914 3.594 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.473 8.626 2.966 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -12.566 8.173 -1.201 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.597 9.895 0.674 1.00 0.00 H new ATOM 368 N ARG A 25 -11.069 3.023 3.642 1.00 0.00 N ATOM 369 CA ARG A 25 -11.281 1.796 4.381 1.00 0.00 C ATOM 370 C ARG A 25 -9.987 1.106 4.769 1.00 0.00 C ATOM 371 O ARG A 25 -9.943 0.376 5.759 1.00 0.00 O ATOM 372 CB ARG A 25 -12.159 0.805 3.567 1.00 0.00 C ATOM 373 CG ARG A 25 -13.493 1.409 3.075 1.00 0.00 C ATOM 374 CD ARG A 25 -14.441 1.908 4.179 1.00 0.00 C ATOM 375 NE ARG A 25 -14.784 0.759 5.088 1.00 0.00 N ATOM 376 CZ ARG A 25 -15.533 0.902 6.227 1.00 0.00 C ATOM 377 NH1 ARG A 25 -16.021 2.120 6.595 1.00 0.00 N ATOM 378 NH2 ARG A 25 -15.790 -0.193 7.001 1.00 0.00 N ATOM 0 H ARG A 25 -11.097 2.866 2.635 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.793 2.085 5.299 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.591 0.455 2.706 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.372 -0.068 4.184 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.271 2.242 2.408 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -14.016 0.657 2.484 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.968 2.709 4.747 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -15.347 2.322 3.738 1.00 0.00 H new ATOM 0 HE ARG A 25 -14.443 -0.171 4.845 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.830 2.941 6.020 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -16.577 2.211 7.445 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -15.426 -1.106 6.730 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.346 -0.098 7.851 1.00 0.00 H new ATOM 392 N GLY A 26 -8.905 1.320 3.978 1.00 0.00 N ATOM 393 CA GLY A 26 -7.633 0.690 4.230 1.00 0.00 C ATOM 394 C GLY A 26 -6.746 0.980 3.070 1.00 0.00 C ATOM 395 O GLY A 26 -6.937 1.954 2.341 1.00 0.00 O ATOM 0 H GLY A 26 -8.913 1.932 3.162 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.194 1.071 5.152 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.757 -0.385 4.357 1.00 0.00 H new ATOM 399 N CYS A 27 -5.731 0.096 2.883 1.00 0.00 N ATOM 400 CA CYS A 27 -4.711 0.154 1.853 1.00 0.00 C ATOM 401 C CYS A 27 -5.144 -0.560 0.592 1.00 0.00 C ATOM 402 O CYS A 27 -5.960 -1.480 0.601 1.00 0.00 O ATOM 403 CB CYS A 27 -3.366 -0.463 2.335 1.00 0.00 C ATOM 404 SG CYS A 27 -2.502 0.605 3.523 1.00 0.00 S ATOM 0 H CYS A 27 -5.614 -0.714 3.492 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.565 1.212 1.636 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.558 -1.433 2.795 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.721 -0.640 1.474 1.00 0.00 H new ATOM 409 N ILE A 28 -4.536 -0.098 -0.531 1.00 0.00 N ATOM 410 CA ILE A 28 -4.661 -0.563 -1.892 1.00 0.00 C ATOM 411 C ILE A 28 -3.295 -1.152 -2.173 1.00 0.00 C ATOM 412 O ILE A 28 -2.290 -0.609 -1.722 1.00 0.00 O ATOM 413 CB ILE A 28 -5.019 0.591 -2.840 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.376 1.236 -2.434 1.00 0.00 C ATOM 415 CG2 ILE A 28 -5.010 0.127 -4.314 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.611 0.391 -2.757 1.00 0.00 C ATOM 0 H ILE A 28 -3.887 0.687 -0.474 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.461 -1.288 -2.040 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.254 1.362 -2.748 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.361 1.437 -1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.470 2.198 -2.937 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.267 0.966 -4.961 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.017 -0.241 -4.574 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -5.739 -0.672 -4.448 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.508 0.921 -2.438 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.658 0.211 -3.831 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.547 -0.562 -2.232 1.00 0.00 H new ATOM 428 N CYS A 29 -3.232 -2.302 -2.894 1.00 0.00 N ATOM 429 CA CYS A 29 -2.021 -3.035 -3.172 1.00 0.00 C ATOM 430 C CYS A 29 -1.936 -3.227 -4.668 1.00 0.00 C ATOM 431 O CYS A 29 -2.736 -3.953 -5.255 1.00 0.00 O ATOM 432 CB CYS A 29 -2.031 -4.403 -2.450 1.00 0.00 C ATOM 433 SG CYS A 29 -1.793 -4.171 -0.663 1.00 0.00 S ATOM 0 H CYS A 29 -4.061 -2.737 -3.299 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.154 -2.483 -2.809 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.976 -4.913 -2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.242 -5.039 -2.850 1.00 0.00 H new ATOM 438 N GLU A 30 -0.927 -2.571 -5.307 1.00 0.00 N ATOM 439 CA GLU A 30 -0.601 -2.668 -6.719 1.00 0.00 C ATOM 440 C GLU A 30 0.693 -3.438 -6.862 1.00 0.00 C ATOM 441 O GLU A 30 1.534 -3.424 -5.966 1.00 0.00 O ATOM 442 CB GLU A 30 -0.425 -1.271 -7.374 1.00 0.00 C ATOM 443 CG GLU A 30 -1.667 -0.367 -7.262 1.00 0.00 C ATOM 444 CD GLU A 30 -2.872 -1.007 -7.951 1.00 0.00 C ATOM 445 OE1 GLU A 30 -2.795 -1.237 -9.188 1.00 0.00 O ATOM 446 OE2 GLU A 30 -3.887 -1.270 -7.252 1.00 0.00 O ATOM 0 H GLU A 30 -0.303 -1.936 -4.809 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.424 -3.174 -7.223 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.422 -0.767 -6.909 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.178 -1.403 -8.427 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.897 -0.187 -6.212 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.458 0.603 -7.713 1.00 0.00 H new ATOM 453 N SER A 31 0.863 -4.115 -8.024 1.00 0.00 N ATOM 454 CA SER A 31 2.034 -4.889 -8.400 1.00 0.00 C ATOM 455 C SER A 31 2.977 -4.040 -9.272 1.00 0.00 C ATOM 456 O SER A 31 2.589 -2.915 -9.687 1.00 0.00 O ATOM 457 CB SER A 31 1.653 -6.144 -9.221 1.00 0.00 C ATOM 458 OG SER A 31 0.782 -6.987 -8.480 1.00 0.00 O ATOM 459 OXT SER A 31 4.105 -4.531 -9.546 1.00 0.00 O ATOM 0 H SER A 31 0.144 -4.126 -8.747 1.00 0.00 H new ATOM 0 HA SER A 31 2.520 -5.191 -7.472 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.171 -5.843 -10.151 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.554 -6.694 -9.493 1.00 0.00 H new ATOM 0 HG SER A 31 0.552 -7.773 -9.018 1.00 0.00 H new TER 465 SER A 31